N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

C38H24BNO3 — CID 171729246

IUPACN-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESc1ccc(-c2c(N(c3ccccc3)c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)ccc3ccoc23)cc1
InChIInChI=1S/C38H24BNO3/c1-3-11-25(12-4-1)36-31(20-19-26-21-22-41-38(26)36)40(27-13-5-2-6-14-27)28-23-34-37-35(24-28)43-33-18-10-8-16-30(33)39(37)29-15-7-9-17-32(29)42-34/h1-24H
InChIKeyBEYSCZGDWDDUIF-UHFFFAOYSA-N
MW553.43 g/mol
LogP8.30
Rot. Bonds4

About N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (PubChem CID 171729246) has the molecular formula C38H24BNO3 and a molecular weight of 553.43 g/mol. Its IUPAC name is N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

Molecular Properties

Compound NameN-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
PubChem CID171729246
Molecular FormulaC38H24BNO3
Molecular Weight553.43 g/mol
Exact Mass553.18
IUPAC NameN-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESc1ccc(-c2c(N(c3ccccc3)c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)ccc3ccoc23)cc1
InChIInChI=1S/C38H24BNO3/c1-3-11-25(12-4-1)36-31(20-19-26-21-22-41-38(26)36)40(27-13-5-2-6-14-27)28-23-34-37-35(24-28)43-33-18-10-8-16-30(33)39(37)29-15-7-9-17-32(29)42-34/h1-24H
InChIKeyBEYSCZGDWDDUIF-UHFFFAOYSA-N
XLogP8.30
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.43
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine with MolForge

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Related Compounds

N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 171728566
25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine
CID 171467607
9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine
CID 156680651
11-[2-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293300
11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 158344180
5,11-bis(10-phenylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 161009582
11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293280
25-tert-butyl-N,N-diphenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine
CID 156680720
N-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-N-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine
CID 156761547
23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 171728806
N,N-bis(2,6-dimethylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 156666846
N,N,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 163467101

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The IUPAC name of N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (CID 171729246) is N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.
What is the SMILES notation for N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The canonical SMILES for N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is c1ccc(-c2c(N(c3ccccc3)c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)ccc3ccoc23)cc1.
What is the InChIKey of N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The InChIKey is BEYSCZGDWDDUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24BNO3/c1-3-11-25(12-4-1)36-31(20-19-26-21-22-41-38(26)36)40(27-13-5-2-6-14-27)28-23-34-37-35(24-28)43-33-18-10-8-16-30(33)39(37)29-15-7-9-17-32(29)42-34/h1-24H.
What are the key properties of N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine has a molecular weight of 553.43 g/mol, XLogP of 8.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is sourced from PubChem (CID 171729246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).